7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide

C37H41F3N2O3 — CID 143002028

IUPAC7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide
SMILESCCC(CC)Cc1nc(C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(C)=O)cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C37H41F3N2O3/c1-7-24(8-2)19-33-31-22-30(45-29-17-14-27(15-18-29)36(4,5)6)16-11-26(31)21-34(41-33)35(44)42-32(23(3)43)20-25-9-12-28(13-10-25)37(38,39)40/h9-18,21-22,24,32H,7-8,19-20H2,1-6H3,(H,42,44)
InChIKeyGIPLXSOGKRUBNU-UHFFFAOYSA-N
MW618.74 g/mol
LogP9.25
Rot. Bonds11

About 7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide

7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide (PubChem CID 143002028) has the molecular formula C37H41F3N2O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is 7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide
PubChem CID143002028
Molecular FormulaC37H41F3N2O3
Molecular Weight618.74 g/mol
Exact Mass618.31
IUPAC Name7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide
SMILESCCC(CC)Cc1nc(C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(C)=O)cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C37H41F3N2O3/c1-7-24(8-2)19-33-31-22-30(45-29-17-14-27(15-18-29)36(4,5)6)16-11-26(31)21-34(41-33)35(44)42-32(23(3)43)20-25-9-12-28(13-10-25)37(38,39)40/h9-18,21-22,24,32H,7-8,19-20H2,1-6H3,(H,42,44)
InChIKeyGIPLXSOGKRUBNU-UHFFFAOYSA-N
XLogP9.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-Methyl-4-{(E)-2-[({methyl-[2-methyl-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-carbamoyl}-methyl)-carbamoyl]-vinyl}-benzamide
CID 10744917
4-{[7-({[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-Nmethylpyridine-2-carboxamide
CID 23585318
4-{[7-({[3-(Aminomethyl)-5-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-N-methylpyridine-2-carboxamide
CID 23585320
Piperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone
CID 122549604
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]quinoline-4-carboxamide
CID 25162468
[(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-3-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
CID 52941451
[(1R)-1-[[(2S)-2-[[(2S)-2-(isoquinoline-1-carbonylamino)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-(4-methoxyphenyl)ethyl]boronic acid
CID 52949953
N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-phenylpyridine-2-carboxamide
CID 162677072
1-(4-{[2-(Piperazin-1-ylcarbonyl)quinolin-6-yl]oxy}phenyl)ethanone
CID 118273608
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56643698
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56643902
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56643904

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of 7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide (CID 143002028) is 7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for 7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for 7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide is CCC(CC)Cc1nc(C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(C)=O)cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of 7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide?
The InChIKey is GIPLXSOGKRUBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N2O3/c1-7-24(8-2)19-33-31-22-30(45-29-17-14-27(15-18-29)36(4,5)6)16-11-26(31)21-34(41-33)35(44)42-32(23(3)43)20-25-9-12-28(13-10-25)37(38,39)40/h9-18,21-22,24,32H,7-8,19-20H2,1-6H3,(H,42,44).
What are the key properties of 7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide?
7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide has a molecular weight of 618.74 g/mol, XLogP of 9.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenoxy)-1-(2-ethylbutyl)-N-[3-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 143002028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).